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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

First coupled GENE–XGC microturbulence simulations

Covering the core and the edge region of a tokamak, respectively, the two gyrokinetic turbulence codes Gyrokinetic Electromagnetic Numerical Experiment (GENE) and X-point Gyrokinetic Code (XGC) have been successfully coupled by exchanging three-dimensional charge density data needed to solve the gyrokinetic Poisson equation over the entire spatial domain. Certain challenges for the coupling procedure arise from the fact that the two codes employ completely different numerical methods. This includes, in particular, the necessity to introduce mapping procedures for the transfer of data between the unstructured triangular mesh of XGC and the logically rectangular grid (in a combination of real and Fourier space) used by GENE. Constraints on the coupling scheme are also imposed by the use of different time integrators. First, coupled simulations are presented. We have considered collisionless ion temperature gradient turbulence, in both circular and fully shaped plasmas. Coupled simulations successfully reproduce both GENE and XGC reference results, confirming the validity of the code coupling approach toward a whole device model. Here, many lessons learned in the present context, in particular, the need for a coupling procedure as flexible as possible, should be valuable to our and other efforts to couple different kinds of codes in pursuit of a more comprehensive description of complex real-world systems and will drive our further developments of a whole device model for fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Case studies of the time-dependent potential energy surface for dynamics in cavities

Here, the exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons in cavity settings. Here, we provide a detailed analysis of its structure for exactly solvable systems that model two phenomena: cavity-induced suppression of proton-coupled electron-transfer and its dependence on the initial state, and cavity-induced electronic excitation. We demonstrate the inadequacy of simply using a weighted average of polaritonic surfaces to determine the dynamics. Such a weighted average misses a crucial term that redistributes energy between the nuclear and the polaritonic systems, and this term can in fact become a predominant term in determining the nuclear dynamics when several polaritonic surfaces are involved. Evolving an ensemble of classical trajectories on the exact potential energy surface reproduces the nuclear wavepacket quite accurately, while evolving on the weighted polaritonic surface fails after a short period of time. The implications and prospects for application of mixed quantum-classical methods based on this surface are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

DyFe 2 O 4 : A new trigonal rare-earth ferrite grown by molecular-beam epitaxy

Using epitaxial stabilization, we synthesized single-phase (001)-oriented thin films of DyFe 2 O 4+x on (111) MgAl 2 O 4 substrates by molecular-beam epitaxy. The metastable DyFe 2 O 4 polymorph formed is isostructural to known trigonal ferrimagnetic RFe 2 O 4 phases with space group $R\bar{3}m$, where R = Ho to Lu. The epitaxial DyFe 2 O 4 thin films have two in-plane orientation relationships: [100] DyFe 2 O 4 || [$2\bar{1}1$] MgAl 2 O 4 plus a twin variant related by a 60° in-plane rotation. DyFe 2 O 4 is not bulk stable and has never been synthesized before. Indeed, it has been predicted to be on the edge energetically of what may be possible to stabilize. The fact that the RFe 2 O 4 phase is stable for all elements leading up to dysprosium (Ho–Lu) leads us to believe that DyFe 2 O 4 could be a “remnant metastable phase,” one which, given the right thermodynamic conditions, could become the lowest free energy phase. We find that although we are able to get structurally very close to $R\bar{3}m$ DyFe 2 O 4 , the films are not stoichiometric as they have an increased c lattice parameter, indicative of extra oxygen as is sometimes seen in other RFe2O4 phases. The unintended surplus oxygen opens questions regarding what may be achievable using such tricks as epitaxial stabilization to access metastable phases and whether this indeed constitutes “remnant metastability.”

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fiber-optic silicon Fabry–Perot interferometric bolometer with improved detection limit for magnetic confinement fusion

Fiber-optic bolometers (FOBs) intended for plasma radiation measurement in magnetically confined fusion have been previously developed using a silicon pillar that functions as both a Fabry–Perot interferometer (FPI) for temperature measurement and an absorber for the radiation. We report an FOB design that can significantly improve the detection sensitivity over earlier designs by engineering the absorber of the FOB. Our design uses the fact that, compared with a silicon pillar, a gold film with the same x-ray absorption thickness will show a much higher temperature rise from a given power density of the radiation. Therefore, the responsivity of an FOB can be improved by attaching a large gold disk to the silicon FPI as the absorber. We have developed a fabrication method for FOBs of such design and obtained an FOB with a 4-µm-thick, 0.6-mm-diameter gold disk attached to a 200-µm-diameter, 100-µm-thick silicon FPI. We have characterized the noise, responsivity, response time, and noise-equivalent power density (NEPD) and compared these with the earlier design where the absorber is mainly the silicon FPI itself. The experimental result suggests that the FOB with the gold disk achieves a responsivity of ∼2.8 mK/(W/m2) and a noise-equivalent-power-density of 0.13 W/m2, which are, respectively, more than nine times larger and six times smaller compared to the FOB using a previous design. Improved NEPD and good absorption over a broad frequency range will make the FOB more attractive for applications in magnetic-confinement fusion devices.

Uddin, Nezam↗
DOE OSTI2021

Upgrade of the gated laser entrance hole imager G-LEH-2 on the National Ignition Facility

A major upgrade has been implemented for the ns-gated laser entrance hole imager on the National Ignition Facility (NIF) to obtain high-quality data for Hohlraum physics study. In this upgrade, the single “Furi” hCMOS sensor (1024 × 448 pixel arrays with two-frame capability) is replaced with dual “Icarus” sensors (1024 × 512 pixel arrays with four-frame capability). Both types of sensors were developed by Sandia National Laboratories for high energy density physics experiments. With the new Icarus sensors, the new diagnostic provides twice the detection area with improved uniformity, wider temporal coverage, flexible timing setup, and greater sensitivity to soft x rays (<2 keV). These features, together with the fact that the diagnostic is radiation hardened and can be operated on the NIF for high neutron yield deuterium–triterium experiments, enable significantly greater return of data per experiment.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Adiabatic matching of particle bunches in a plasma-based accelerator in the presence of ion motion

Witness beam stability and preservation of its ultra-low emittance have been identified as critical challenges toward realizing a TeV-class, plasma-based linear collider. In fact, the witness bunch parameters required by a future TeV-class collider have been expected to trigger hosing instability and background ion motion, leading to emittance degradation and, potentially, to bunch loss. Recently, it has been shown that ion motion suppresses the hosing instability, and proper longitudinal bunch shaping can eliminate the ion-motion-induced emittance growth. Here, we propose and analyze a plasma-based method to generate the shaped bunches that enable emittance preservation in the presence of ion motion. The method is based on an adiabatic matching procedure, where a bunch with an initially untapered profile is injected in the plasma accelerator stage with an energy low enough that ion motion effects are initially small. As the bunch accelerates, it is adiabatically compressed, ion motion is gradually triggered, and the bunch slowly but continuously readjusts itself in the ion motion-perturbed wakefield acquiring the desired taper. The production of tapered witness bunch profiles that minimize energy spread and preserve emittance for collider-relevant parameters could enable the use of plasma-based accelerators for high-energy physics applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Toward exascale whole-device modeling of fusion devices: Porting the GENE gyrokinetic microturbulence code to GPU

GENE solves the five-dimensional gyrokinetic equations to simulate the development and evolution of plasma microturbulence in magnetic fusion devices. The plasma model used is close to first principles and computationally very expensive to solve in the relevant physical regimes. In order to use the emerging computational capabilities to gain new physics insights, several new numerical and computational developments are required. Here, we focus on the fact that it is crucial to efficiently utilize GPUs (graphics processing units) that provide the vast majority of the computational power on such systems. In this paper, we describe the various porting approaches considered and given the constraints of the GENE code and its development model, justify the decisions made, and describe the path taken in porting GENE to GPUs. We introduce a novel library called gtensor that was developed along the way to support the process. Performance results are presented for the ported code, which in a single node of the Summit supercomputer achieves a speed-up of almost 15× compared to running on central processing unit (CPU) only. Typical GPU kernels are memory-bound, achieving about 90% of peak. Our analysis shows that there is still room for improvement if we can refactor/fuse kernels to achieve higher arithmetic intensity. We also performed a weak parallel scalability study, which shows that the code runs well on a massively parallel system, but communication costs start becoming a significant bottleneck.

Germaschewski, K. (ORCID:0000000284956354)↗
DOE OSTI2021

Room temperature depinning of the charge-density waves in quasi-two-dimensional 1T-TaS 2 devices

Here we report on the depinning of nearly commensurate charge-density waves in 1T-TaS 2 thin films at room temperature. A combination of the differential current–voltage measurements with the low-frequency noise spectroscopy provides unambiguous means for detecting the depinning threshold field in quasi-2D materials. The depinning process in 1T-TaS 2 is not accompanied by an observable abrupt increase in electric current—in striking contrast to depinning in the conventional charge-density-wave materials with quasi-1D crystal structure. We explained it by the fact that the current density from the charge-density waves in the 1T-TaS 2 devices is orders of magnitude smaller than the current density of the free carriers available in the discommensuration network surrounding the commensurate charge-density wave islands. The depinning fields in 1T-TaS 2 thin-film devices are several orders of magnitude larger than those in quasi-1D van der Waals materials. Obtained results are important for the proposed applications of the charge-density wave devices in electronics.

2D materials↗
DOE OSTI2021

Multi-mode lasing in terahertz metasurface quantum-cascade VECSELs

To date, terahertz quantum-cascade vertical-external-cavity surface-emitting lasers (QC-VECSELs) have tended to oscillate in only one or two lasing modes at a time. This is due to the fact that the interaction between all of the longitudinal external cavity modes and the QC gain material is mediated through a single metasurface resonance, whose spatial overlap changes little with frequency; this suppresses spatial-hole-burning induced multi-mode operation. In this Letter, a VECSEL external cavity is demonstrated using an output coupler based upon a high-resistivity silicon etalon, which presents a periodic reflectance spectrum that is nearly matched with the external cavity mode spectrum. As the cavity length is varied, a systematic transition between a single/double-mode lasing regime and a multi-mode lasing regime is realized due to the Vernier effect. Up to nine modes lasing simultaneously with a free-spectral-range of approximately 21 GHz is demonstrated. Furthermore, this result provides a path toward the multi-mode operation necessary for eventual frequency comb operation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Einstein–Rosen waves and the Geroch group

Under the action of the Geroch group, the Minkowski metric can be transformed into any vacuum metric with two commuting Killing vectors. In principle, this reduces the problem of deriving vacuum metrics with two commuting Killing vectors to pure algebra. In this short note, we use these facts to give a purely algebraic derivation of the Einstein-Rosen metric, which describes a cylindrical gravitational wave. Furthermore, our derivation has a straightforward extension to gravitational pulse waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Rotational pumping revisited

This paper considers a pure electron plasma, with a small admixture of negative ions, confined in a Penning–Malmberg trap. When a diocotron mode is excited on the plasma, the end sheaths of the plasma are azimuthally distorted. During reflection at a distorted end sheath, an ion steps off of the surface characterizing the drift motion in the plasma interior, and this step produces transport. The diocotron mode transfers canonical angular momentum to the ions, and in response damps. These transport mechanism and associated damping are called rotational pumping. It is particularly strong when the axial bounce motion and the rotational drift motion, in the rotating frame of the mode, satisfy a resonance condition. This paper calculates the transport flux of ions and the associated damping rate of the mode in the resonant regime. Previous papers have discussed the theory and the experimental observation of rotational pumping for the special case of a diocotron mode with azimuthal wave number l = 1, and this paper extends the theory to modes with l≠1, which may sound like a trivial extension, but in fact is not.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The critical role of synthesis conditions on small polaron carrier concentrations in hematite—A first-principles study

Achieving highly efficient energy conversion with transition metal oxides necessitates overcoming conductivity limitations due to the formation of small polarons. Detailed understanding of the interplay among intrinsic defects, dopants, and electron polarons can help devise strategies for achieving higher carrier concentrations, therefore improving carrier conductivity. This work employs first-principles calculations to reliably predict electron polaron concentrations in a prominent polaronic oxide, hematite (Fe 2 O 3 ), by resolving interactions between charged defects and electron polarons and keeping charge neutrality condition among all charged species. This work addresses that both V O and Fe i can be primary donors in undoped hematite depending on the synthesis conditions, such as synthesis temperature and oxygen partial pressure, despite the fact that V O owns an extremely high ionization energy compared to k B T. Furthermore, from calculations of a plethora of n-type dopants (group IV and V elements), we find that Ti, Ge, Sb, and Nb are able to raise electron polaron concentrations in hematite significantly without considering dopant clustering. However, the magnitude of electron polaron concentration increase would be smaller if the dopant has a high tendency of clustering, such as Ti. Here we reveal the critical role of synthesis conditions on tuning electron polaron concentrations of both undoped and doped hematite. Our theoretical analysis provides important insights and general design principles for engineering more conductive polaronic oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron transport in a collisional plasma with multiple ion species in the presence of a magnetic field

The classical work of Braginskii [Zh. Eksp. Teor. Fiz. 33, 459 (1957)] published almost 65 years ago was the first to provide a complete, closed fluid description of a weakly coupled, fully ionized, collisional plasma immersed in a magnetic field. While this fact is not widely known or appreciated, the Braginskii expressions for the electron transport coefficients can under- or overestimate the said coefficients by up to a factor of two for the electron Hall parameter of order unity (with the Hall parameter being proportional to the electron gyro-frequency over the electron–ion collision frequency) and can provide incorrect Hall-parameter scalings for its large values. Starting with the work of Epperlein and Haines [Phys. Fluids 29, 1029 (1986)], several papers attempted to correct the Braginskii electron results with varying degrees of success. Herein, we present our own effort with a hope to finally put this problem to rest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Replica symmetry breaking for the integrable two-site Sachdev–Ye–Kitaev model

We analyze a two-body non-Hermitian two-site Sachdev–Ye–Kitaev (SYK) model with the couplings of one site complex conjugated to the other site. This model, with no explicit coupling between the sites, shows an infinite number of second-order phase transitions, which is a consequence of the factorization of the partition function into a product over Matsubara frequencies. We calculate the quenched free energy in two different ways: first in terms of the single-particle energies and second by solving the Schwinger–Dyson equations of the two-site model. The first calculation can be done entirely in terms of a one-site model. The conjugate replica enters due to non-analyticities when Matsubara frequencies enter the spectral support of the coupling matrix. The second calculation is based on the replica trick of the two-site partition function. Both methods give the same result. The free-fermion partition function can also be rephrased as a matrix model for the coupling matrix. Up to minor details, this model is the random matrix model that describes the chiral phase transition of QCD, and the order parameter of the two-body model corresponds to the chiral condensate of QCD. Comparing to the corresponding four-body model, we are able to determine which features of the free energy are due to the chaotic nature of the four-body model. The high-temperature phase of both models is entropy dominated, and in both cases, the free energy is determined by the spectral density. The chaotic four-body SYK model has a low-temperature phase whose free energy is almost temperature-independent, signaling an effective gap of the theory even though the actual spectrum does not exhibit a gap. On the other hand, the low-temperature free energy of the two-body SYK model is not flat; in fact, it oscillates to arbitrarily low temperature. This indicates a less desirable feature that the entropy of the two-body model is not always positive in the low-temperature phase, which most likely is a consequence of the non-hermiticity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Complex Fermi–Löwdin orbital self-interaction correction

Here, this paper introduces the use of complex Fermi orbital descriptors (FODs) in the Fermi–Löwdin self-interaction-corrected density functional theory (FLOSIC). With complex FODs, the Fermi–Löwdin orbitals (FLOs) that are used to evaluate the SIC correction to the total energy become complex. Complex FLO-SIC (cFLOSIC) calculations based on the local spin density approximation produce total energies that are generally lower than the corresponding energies found with FLOSIC restricted to real orbitals (rFLOSIC). The cFLOSIC results are qualitatively similar to earlier Perdew–Zunger SIC (PZ-SIC) calculations using complex orbitals. The energy lowering stems from the exchange–correlation part of the self-interaction correction. The Hartree part of the correction is more negative in rFLOSIC. The energy difference between real and complex solutions is greater for more strongly hybridized FLOs in atoms and for FLOs corresponding to double and triple bonds in molecules. The case of N2 is examined in detail to show the differences between the real and complex FLOs. We show that the complex triple-bond orbitals are simple, and physically appealing combinations of π and σ g orbitals that have not been discussed before. Consideration of complex FODs, and resulting unitary transformations, underscores the fact that FLO centroids are not necessarily good guesses for FOD positions in a FLOSIC calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions

We characterize a concentrated 7.3 m CaCl 2 solution, combining neutron diffraction with chloride isotopic substitution (Cl-NDIS) in null water and molecular dynamics (MD) simulations. We elucidate the solution structure, thermodynamic properties, and extent of ion pairing previously suggested as concentration-dependent and often not observed at lower concentrations. Our Cl-NDIS measurements designate the solvent-shared ion pairing as dominant and the contact ion pairing (CIP) as insignificant even under conditions close to the solubility limit. The MD models parameterized against neutron diffraction with calcium isotopic substitution (Ca-NDIS) overestimate CIP despite successfully reproducing most of the Cl-NDIS signal. This drawback originates from the fact that Ca 2+ –Cl - interactions were primarily “hidden” in the Ca-NDIS signal due to overlapping with Ca 2+ –O w and Ca 2+ –H w contributions to the total scattering. Contrary, MD models with moderate CIP and possessing generally good performance at high concentrations fail to reproduce the NDIS measurements accurately. Therefore, the electronic polarization, introduced in most of the recent MD models via scaling ionic charges, resolves some but not all parameterization drawbacks. We conclude that despite improving the quality of MD models “on average,” the question “which model is the best” has not been answered but replaced by the question “which model is better for a given research.” An overall “good” model can still be inappropriate or, in some instances, “bad” and, unfortunately, produce erroneous results. Additionally, the accurate interpretation of several NDIS datasets, complemented by MD simulations, can prevent such mistakes and help identify the strengths, weaknesses, and convenient applications for corresponding computational models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Knock-on deuteron imaging for diagnosing the morphology of an ICF implosion at OMEGA

Knock-on deuteron imaging is a new diagnostic technique that is being implemented at the OMEGA laser facility to diagnose the morphology of an inertial confinement fusion (ICF) implosion. It utilizes the fact that some of the neutrons from deuterium–tritium (DT)-fusion reactions generated in the central hot-spot of an ICF implosion elastically scatter deuterons as they traverse the surrounding shell layer. The energy of these “knock-on” deuterons depends on the scattering angle, where the most energetic deuterons are forward-scattered and probe the shape of the central hot-spot, while lower-energy deuterons are made by side-scattering or slowing down in the fuel and carry information about the distribution of the dense DT-fuel layer surrounding the hot-spot. The first proof-of-concept tests have been conducted successfully. In these tests, three penumbral imagers with different views on an implosion recorded deuterons scattered from the dense shell of DT-gas-filled deuterated plastic shell implosions with prescribed offsets. Data from these experiments are presented here, along with novel analysis techniques that iteratively reconstruct the deuteron source from the data. Reconstructed hot-spot and shell radii agree with 1D hydro simulations and indicate a P1 asymmetry in the direction of the offset. A comparison of coaxial deuteron and x-ray images suggests the presence of a mix between the hot-spot and shell on the order of 15 μm. This new diagnostic capability will allow us to study asymmetries in unprecedented detail at OMEGA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Optimization of quasi-symmetric stellarators with self-consistent bootstrap current and energetic particle confinement

Quasi-symmetry can greatly improve the confinement of energetic particles and thermal plasma in a stellarator. The magnetic field of a quasi-symmetric stellarator at high plasma pressure is significantly affected by the bootstrap current, but the computational cost of accurate stellarator bootstrap calculations has precluded use inside optimization. Here, a new efficient method is demonstrated for optimization of quasi-symmetric stellarator configurations such that the bootstrap current profile is consistent with the geometry. The approach is based on the fact that all neoclassical phenomena in quasi-symmetry are isomorphic to those in axisymmetry. Therefore, accurate formulas for the bootstrap current in tokamaks, which can be evaluated rapidly, can be applied also in stellarators. The deviation between this predicted parallel current and the actual parallel current in the magnetohydrodynamic equilibrium is penalized in the objective function, and the current profile of the equilibrium is included in the parameter space. Quasi-symmetric configurations with significant pressure are thereby obtained with self-consistent bootstrap current and excellent confinement. In a comparison of fusion-produced alpha particle confinement across many stellarators, the new configurations have significantly lower alpha energy losses than many previous designs.

Landreman, M. (ORCID:000000027233577X)↗